From Metabolites to Mechanisms: Scorzonera parviflora Aerial Parts and Roots Extracts Profiled by UPLC-ESI-MS/MS, In Vitro/In Silico Tests, and Network Analysis

In the present study, the extraction of Scorzonera parviflora aerial parts and roots was performed using four solvents, namely ethyl acetate (EA), ethanol, ethanol/water, and water. The total phenolic and flavonoid contents were evaluated by Folin–Ciocalteu and AlCl₃ assays, while the chemical profile of extracts was determined by ultra performance liquid chromatography tandem mass spectrometry (UPLC–MS/MS). Antioxidant activities were assessed by radical scavenging, reducing power and metal chelating assays, whereas enzyme inhibition activity was tested against cholinesterases (acetylcholinesterase (AChE), butyrylcholinesterase (BChE)), tyrosinase, and carbohydrate-digesting enzymes (α-amylase and α-glucosidase). Additionally, molecular docking and network pharmacology analyses were conducted to elucidate the potential targets and mechanisms underlying the observed bioactivities. The enzyme inhibition, cytotoxicity and network pharmacology components were combined within a single study to link the chemical profile of the extracts to their multi-target biological effects and to identify the molecular targets underlying the observed activities. The results showed that the highest total phenolic content was found in the aerial part water extract (33.28 mg gallic acid equivalent (GAE)/g), followed by the ethanol/water extract (29.63 mg GAE/g), while the EA extract contained the highest amount of flavonoids (22.88 mg rutin equivalent (RE)/g). The phytochemical profile consisted of several classes, with flavonoids being the most abundant, followed by phenolic acids, glycosides and fatty acids. Aerial part extracts exhibited higher antioxidant activity than root extracts in most assays. Among all extracts, the aerial part water extract had the highest 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) (89.44 mg trolox equivalent (TE)/g) and metal chelating activity (MCA) (19.31 mg ethylenediaminetetraacetate equivalent (EDTAE)/g), while the ethanol/water extract demonstrated the strongest overall antioxidant capacity. The highest inhibition of AChE and BChE was observed for the roots ethanol extracts, measuring 3.04 mg and 3.66 mg galantamine equivalent (GALAE)/g, respectively. The ethanol/water extracts displayed the strongest tyrosinase inhibition, recorded with 59.57 mg kojic acid equivalent (KAE)/g. In conclusion, S. parviflora extracts exhibit notable antioxidant and enzyme inhibitory activities, highlighting their remarkable therapeutic potential, making them promising candidates for applications in the pharmaceutical, nutraceutical and natural product industries.